Related papers: Efficient geometric integrators for nonadiabatic q…
We implement several symplectic integrators, which are based on two part splitting, for studying the chaotic behavior of one- and two-dimensional disordered Klein-Gordon lattices with many degrees of freedom and investigate their numerical…
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…
Explicit symplectic integrators have been important tools for accurate and efficient approximations of mechanical systems with separable Hamiltonians. For the first time, the article proposes for arbitrary Hamiltonians similar integrators,…
The present work provides a comprehensive study of symmetric-conjugate operator splitting methods in the context of linear parabolic problems and demonstrates their additional benefits compared to symmetric splitting methods. Relevant…
Symplectic integration algorithms are well-suited for long-term integrations of Hamiltonian systems because they preserve the geometric structure of the Hamiltonian flow. However, this desirable property is generally lost when adaptive…
We suggest a numerical integration procedure for solving the equations of motion of certain classical spin systems which preserves the underlying symplectic structure of the phase space. Such symplectic integrators have been successfully…
We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition…
This article reviews some integrators particularly suitable for the numerical resolution of differential equations on a large time interval. Symplectic integrators are presented. Their stability on exponentially large time is shown through…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
Nonadiabatic holonomic quantum computation (NHQC) has been developed to shorten the construction times of geometric quantum gates. However, previous NHQC gates require the driving Hamiltonian to satisfy a set of rather restrictive…
This paper presents an analytical model and a geometric numerical integrator for a tethered spacecraft model that is composed of two rigid bodies connected by an elastic tether. This model includes important dynamic characteristics of…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
The fast forward scheme of adiabatic quantum dynamics is applied to finite regular spin clusters with various geometries and the nature of driving interactions is elucidated. The fast forward is the quasi-adiabatic dynamics guaranteed by…
A variational formulation of accelerated optimization on normed spaces was recently introduced by considering a specific family of time-dependent Bregman Lagrangian and Hamiltonian systems whose corresponding trajectories converge to the…
We propose a linearly implicit structure-preserving numerical method for semilinear Hamiltonian systems with polynomial nonlinearities, combining Kahan's method and exponential integrator. This approach efficiently balances computational…
We derive variational integrators for stochastic Hamiltonian systems on Lie groups using a discrete version of the stochastic Hamiltonian phase space principle. The structure-preserving properties of the resulting scheme, such as…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
We propose to use the properties of the Lie algebra of the angular momentum to build symplectic integrators dedicated to the Hamiltonian of the free rigid body. By introducing a dependence of the coefficients of integrators on the moments…
Adiabatic Quantum Computing (AQC) is an attractive paradigm for solving hard integer polynomial optimization problems. Available hardware restricts the Hamiltonians to be of a structure that allows only pairwise interactions. This requires…
We propose a technique for design of quantum Fourier transforms, and ensuing quantum algorithms, in a single interaction step by engineered Hamiltonians of circulant symmetry. The method uses adiabatic evolution and is robust against…